GENERAL INFO

Title: 000286179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8Cl6N4O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3512.06976896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9942 -0.5516 -4.5371 5.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1517 -158.8444 -177.6931 1.4480 9.9789 -1.8016

JOB |

Energies

Energy Value Units
SCF Done: -3512.06975220 Eh
Zero-point correction 0.163737 Eh
Thermal correction to Energy 0.186886 Eh
Thermal correction to Enthalpy 0.187830 Eh
Thermal correction to Gibbs Free Energy 0.105154 Eh
Sum of electronic and zero-point Energies -3511.906015 Eh
Sum of electronic and thermal Energies -3511.882867 Eh
Sum of electronic and thermal Enthalpies -3511.881922 Eh
Sum of electronic and thermal Free Energies -3511.964599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6773 -4.0005 -0.5744 5.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6990 -177.3736 -158.8565 -13.2753 -1.2044 -1.1440

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